Thanks a lot, Francois :)
Chinh
On Tue, Oct 12, 2010 at 3:30 PM, FyD <fyd.q4md-forcefieldtools.org> wrote:
> Chinh Su,
>
> > I saw all the example files with around 25
> > atoms, is it the maximum number of atoms I should limit for each
> submitted
> > input file?
>
> When you want to derive RESP charges, you could have two main limits:
> - that in the QM program;
> as you use Gaussian see
> http://www.gaussian.com/g_tech/g_ur/b_proglimits.htm
> - that used in the fitting step.
> We use an adapted RESP version by now (see
> http://q4md-forcefieldtools.org/RED/resp/) and the boundaries (number
> of constraints, no molecules etc..) for the fit have been pushed back.
>
> Around 100 atoms for this type of complex is acceptable - when you use
> HF or DFT; at least on our hardware ;-)
>
> regards, Francois
>
>
>
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Received on Tue Oct 12 2010 - 01:00:07 PDT
